GENERAL INFO

Title: 000161345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 N 2 O 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1377.07027083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2417 -1.1805 -2.9279 3.1662

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0202 -161.5646 -176.3388 12.7923 15.3374 -8.8657

JOB |

Energies

Energy Value Units
SCF Done: -1377.07026648 Eh
Zero-point correction 0.473749 Eh
Thermal correction to Energy 0.502284 Eh
Thermal correction to Enthalpy 0.503228 Eh
Thermal correction to Gibbs Free Energy 0.414503 Eh
Sum of electronic and zero-point Energies -1376.596517 Eh
Sum of electronic and thermal Energies -1376.567982 Eh
Sum of electronic and thermal Enthalpies -1376.567038 Eh
Sum of electronic and thermal Free Energies -1376.655764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2190 -1.1617 -2.9372 3.1662

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5519 -161.8192 -176.6203 13.0701 15.1860 -9.0172

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